2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid

C21H21NO6 — CID 108607699

IUPAC2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccco1
InChIInChI=1S/C21H21NO6/c1-12(2)10-15(23)18-19(16-4-3-9-28-16)22(21(27)20(18)26)14-7-5-13(6-8-14)11-17(24)25/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25)
InChIKeyDQIJBKORNKLDOP-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid

2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 108607699) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID108607699
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccco1
InChIInChI=1S/C21H21NO6/c1-12(2)10-15(23)18-19(16-4-3-9-28-16)22(21(27)20(18)26)14-7-5-13(6-8-14)11-17(24)25/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25)
InChIKeyDQIJBKORNKLDOP-UHFFFAOYSA-N
XLogP3.42
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108654648
2-(furan-2-yl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108654214
2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108607873
1-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108653344
1-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607091
1-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607265
N-[3-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108608047
1-(4-chlorophenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108654732
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
1-(4-chloro-2-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108655257
2-(furan-2-yl)-4-hydroxy-1-(3-hydroxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859945
1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108608475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (CID 108607699) is 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccco1.
What is the InChIKey of 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is DQIJBKORNKLDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12(2)10-15(23)18-19(16-4-3-9-28-16)22(21(27)20(18)26)14-7-5-13(6-8-14)11-17(24)25/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108607699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).